5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole

C12H10ClN3O — CID 115006467

IUPAC5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole
SMILESCn1ncc(N=C=O)c1Cc1ccccc1Cl
InChIInChI=1S/C12H10ClN3O/c1-16-12(11(7-15-16)14-8-17)6-9-4-2-3-5-10(9)13/h2-5,7H,6H2,1H3
InChIKeyOWZAFFAJHKPOIJ-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.63
Rot. Bonds3

About 5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole

5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole (PubChem CID 115006467) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole
PubChem CID115006467
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole
SMILESCn1ncc(N=C=O)c1Cc1ccccc1Cl
InChIInChI=1S/C12H10ClN3O/c1-16-12(11(7-15-16)14-8-17)6-9-4-2-3-5-10(9)13/h2-5,7H,6H2,1H3
InChIKeyOWZAFFAJHKPOIJ-UHFFFAOYSA-N
XLogP2.63
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole (CID 115006467) is 5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole is Cn1ncc(N=C=O)c1Cc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole?
The InChIKey is OWZAFFAJHKPOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-16-12(11(7-15-16)14-8-17)6-9-4-2-3-5-10(9)13/h2-5,7H,6H2,1H3.
What are the key properties of 5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole?
5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole has a molecular weight of 247.69 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-4-isocyanato-1-methylpyrazole is sourced from PubChem (CID 115006467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).